5-(2,6-dimethylmorpholin-4-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile

C16H16N4O4 — CID 3774642

IUPAC5-(2,6-dimethylmorpholin-4-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile
SMILESCC1CN(c2oc(-c3ccccc3[N+](=O)[O-])nc2C#N)CC(C)O1
InChIInChI=1S/C16H16N4O4/c1-10-8-19(9-11(2)23-10)16-13(7-17)18-15(24-16)12-5-3-4-6-14(12)20(21)22/h3-6,10-11H,8-9H2,1-2H3
InChIKeyGPNVIQMCLXPKSR-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.74
Rot. Bonds3

About 5-(2,6-dimethylmorpholin-4-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile

5-(2,6-dimethylmorpholin-4-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 3774642) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 5-(2,6-dimethylmorpholin-4-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2,6-dimethylmorpholin-4-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile
PubChem CID3774642
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name5-(2,6-dimethylmorpholin-4-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile
SMILESCC1CN(c2oc(-c3ccccc3[N+](=O)[O-])nc2C#N)CC(C)O1
InChIInChI=1S/C16H16N4O4/c1-10-8-19(9-11(2)23-10)16-13(7-17)18-15(24-16)12-5-3-4-6-14(12)20(21)22/h3-6,10-11H,8-9H2,1-2H3
InChIKeyGPNVIQMCLXPKSR-UHFFFAOYSA-N
XLogP2.74
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile
CID 66007412
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(2-nitrophenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine
CID 16650559
2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile
CID 949736
4-[4-cyano-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide
CID 51858669
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-nitrophenyl)-1,3-oxazole-4-carbonitrile
CID 950365
2-(2-nitrophenyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile
CID 43865830
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(2-fluorophenyl)-1,3-oxazole-4-carbonitrile
CID 946114
(2R,6R)-2,6-dimethyl-4-(2-nitrophenyl)morpholine
CID 7210197
5-[4-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
CID 167806669
5-(2,6-dimethylmorpholin-4-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 16646514
5-(2,6-dimethylmorpholin-4-yl)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile
CID 664674
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitrobenzonitrile
CID 124863325

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylmorpholin-4-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(2,6-dimethylmorpholin-4-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile (CID 3774642) is 5-(2,6-dimethylmorpholin-4-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(2,6-dimethylmorpholin-4-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(2,6-dimethylmorpholin-4-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile is CC1CN(c2oc(-c3ccccc3[N+](=O)[O-])nc2C#N)CC(C)O1.
What is the InChIKey of 5-(2,6-dimethylmorpholin-4-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is GPNVIQMCLXPKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-10-8-19(9-11(2)23-10)16-13(7-17)18-15(24-16)12-5-3-4-6-14(12)20(21)22/h3-6,10-11H,8-9H2,1-2H3.
What are the key properties of 5-(2,6-dimethylmorpholin-4-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile?
5-(2,6-dimethylmorpholin-4-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 328.33 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylmorpholin-4-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 3774642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).